(E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid

C27H30O3 — CID 142437871

IUPAC(E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CC2CC(C)/C(=C(\c3ccc(O)cc3)c3ccc(/C=C/C(=O)O)cc3)C(C1)C2
InChIInChI=1S/C27H30O3/c1-17-13-20-15-18(2)26(23(14-17)16-20)27(22-8-10-24(28)11-9-22)21-6-3-19(4-7-21)5-12-25(29)30/h3-12,17-18,20,23,28H,13-16H2,1-2H3,(H,29,30)/b12-5+,27-26+
InChIKeyKPNVIMYJNRDCJR-XNMQOOQSSA-N
MW402.53 g/mol
LogP6.38
Rot. Bonds4

About (E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid (PubChem CID 142437871) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is (E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
PubChem CID142437871
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name(E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CC2CC(C)/C(=C(\c3ccc(O)cc3)c3ccc(/C=C/C(=O)O)cc3)C(C1)C2
InChIInChI=1S/C27H30O3/c1-17-13-20-15-18(2)26(23(14-17)16-20)27(22-8-10-24(28)11-9-22)21-6-3-19(4-7-21)5-12-25(29)30/h3-12,17-18,20,23,28H,13-16H2,1-2H3,(H,29,30)/b12-5+,27-26+
InChIKeyKPNVIMYJNRDCJR-XNMQOOQSSA-N
XLogP6.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide
CID 142437940
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
4-[9-bicyclo[3.3.1]nonanylidene-[4-[(E)-prop-1-enyl]phenyl]methyl]phenol
CID 141110576
(E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid
CID 135338672
3-(4-carbonochloridoylphenyl)prop-2-enoic acid
CID 85441841
3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 69114202
11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoic acid
CID 91104661
(E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 134482664
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid (CID 142437871) is (E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid is CC1CC2CC(C)/C(=C(\c3ccc(O)cc3)c3ccc(/C=C/C(=O)O)cc3)C(C1)C2.
What is the InChIKey of (E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is KPNVIMYJNRDCJR-XNMQOOQSSA-N. The full InChI is InChI=1S/C27H30O3/c1-17-13-20-15-18(2)26(23(14-17)16-20)27(22-8-10-24(28)11-9-22)21-6-3-19(4-7-21)5-12-25(29)30/h3-12,17-18,20,23,28H,13-16H2,1-2H3,(H,29,30)/b12-5+,27-26+.
What are the key properties of (E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 402.53 g/mol, XLogP of 6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 142437871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).